PC-Compounds ::= { { id { id cid 44825537 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 22, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 35, 36, 36, 37, 39, 39, 40 }, aid2 { 17, 21, 27, 38, 15, 17, 18, 21, 26, 61, 24, 25, 27, 37, 38, 80, 10, 11, 17, 41, 13, 42, 43, 14, 44, 45, 15, 19, 21, 46, 16, 47, 48, 16, 49, 50, 51, 52, 53, 54, 20, 55, 56, 20, 57, 58, 59, 60, 23, 24, 62, 63, 25, 64, 65, 66, 67, 68, 69, 28, 29, 30, 31, 70, 32, 71, 34, 36, 33, 72, 33, 73, 35, 37, 74, 38, 75, 76, 39, 77, 40, 40, 78, 79 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 15, top 19, bottom 21, below 46, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 42573, 10, -4 }, { 47114, 10, -4 }, { -68752, 10, -4 }, { -24048, 10, -4 }, { 55565, 10, -4 }, { 38931, 10, -4 }, { -56458, 10, -4 }, { -34049, 10, -4 }, { 34311, 10, -4 }, { 38158, 10, -4 }, { 20378, 10, -4 }, { 6105, 10, -3 }, { 2764, 10, -3 }, { 9892, 10, -4 }, { 58323, 10, -4 }, { 13732, 10, -4 }, { 44449, 10, -4 }, { 65883, 10, -4 }, { 71502, 10, -4 }, { 68292, 10, -4 }, { 48285, 10, -4 }, { -52431, 10, -4 }, { -41902, 10, -4 }, { -57755, 10, -4 }, { -48273, 10, -4 }, { 2583, 10, -3 }, { -61906, 10, -4 }, { 17703, 10, -4 }, { 21044, 10, -4 }, { -59192, 10, -4 }, { 479, 10, -3 }, { 8132, 10, -4 }, { 4, 10, -4 }, { -47984, 10, -4 }, { -13797, 10, -4 }, { -67834, 10, -4 }, { -45419, 10, -4 }, { -24453, 10, -4 }, { -65268, 10, -4 }, { -5406, 10, -3 }, { 33566, 10, -4 }, { 39351, 10, -4 }, { 47867, 10, -4 }, { 17583, 10, -4 }, { 20238, 10, -4 }, { 64897, 10, -4 }, { 27512, 10, -4 }, { 30342, 10, -4 }, { 169, 10, -4 }, { 8741, 10, -4 }, { 67519, 10, -4 }, { 50935, 10, -4 }, { 6355, 10, -4 }, { 13477, 10, -4 }, { 63099, 10, -4 }, { 75035, 10, -4 }, { 72521, 10, -4 }, { 81287, 10, -4 }, { 59485, 10, -4 }, { 76627, 10, -4 }, { 41671, 10, -4 }, { -60419, 10, -4 }, { -48394, 10, -4 }, { -32705, 10, -4 }, { -39434, 10, -4 }, { -6815, 10, -3 }, { -51596, 10, -4 }, { -54975, 10, -4 }, { -40851, 10, -4 }, { 21302, 10, -4 }, { 26737, 10, -4 }, { -1457, 10, -4 }, { 4504, 10, -4 }, { -41695, 10, -4 }, { -14236, 10, -4 }, { -16221, 10, -4 }, { -76593, 10, -4 }, { -71996, 10, -4 }, { -52178, 10, -4 }, { -32971, 10, -4 } }, y { { 31953, 10, -4 }, { -18054, 10, -4 }, { 4971, 10, -4 }, { -20611, 10, -4 }, { 14271, 10, -4 }, { -17465, 10, -4 }, { 21095, 10, -4 }, { -27727, 10, -4 }, { 20082, 10, -4 }, { 27869, 10, -4 }, { 23972, 10, -4 }, { -9812, 10, -4 }, { 26361, 10, -4 }, { 22435, 10, -4 }, { 3488, 10, -4 }, { 3021, 10, -3 }, { 22693, 10, -4 }, { 16203, 10, -4 }, { -8318, 10, -4 }, { 3325, 10, -4 }, { -15581, 10, -4 }, { 44029, 10, -4 }, { 38623, 10, -4 }, { 31416, 10, -4 }, { 25787, 10, -4 }, { -22664, 10, -4 }, { 8467, 10, -4 }, { -23901, 10, -4 }, { -26551, 10, -4 }, { -1592, 10, -4 }, { -29024, 10, -4 }, { -31675, 10, -4 }, { -32914, 10, -4 }, { -9833, 10, -4 }, { -38407, 10, -4 }, { -2881, 10, -4 }, { -19365, 10, -4 }, { -2781, 10, -3 }, { -12412, 10, -4 }, { -20653, 10, -4 }, { 9428, 10, -4 }, { 38518, 10, -4 }, { 24514, 10, -4 }, { 17796, 10, -4 }, { 3439, 10, -3 }, { -17015, 10, -4 }, { 15969, 10, -4 }, { 32604, 10, -4 }, { 25918, 10, -4 }, { 11812, 10, -4 }, { 6534, 10, -4 }, { 2669, 10, -4 }, { 28351, 10, -4 }, { 40964, 10, -4 }, { 24223, 10, -4 }, { 19363, 10, -4 }, { -17573, 10, -4 }, { -6472, 10, -4 }, { 1065, 10, -4 }, { 4777, 10, -4 }, { -1532, 10, -3 }, { 48964, 10, -4 }, { 51194, 10, -4 }, { 36314, 10, -4 }, { 4561, 10, -3 }, { 32335, 10, -4 }, { 28453, 10, -4 }, { 27729, 10, -4 }, { 18327, 10, -4 }, { -20887, 10, -4 }, { -25879, 10, -4 }, { -29917, 10, -4 }, { -34654, 10, -4 }, { -8319, 10, -4 }, { -45538, 10, -4 }, { -44359, 10, -4 }, { 3493, 10, -4 }, { -13414, 10, -4 }, { -28037, 10, -4 }, { -34347, 10, -4 } }, z { { 10592, 10, -4 }, { 17852, 10, -4 }, { 21264, 10, -4 }, { 13484, 10, -4 }, { 2947, 10, -4 }, { -4202, 10, -4 }, { 995, 10, -3 }, { -6534, 10, -4 }, { -8053, 10, -4 }, { -20645, 10, -4 }, { -309, 10, -3 }, { 44, 10, -3 }, { -31604, 10, -4 }, { -14077, 10, -4 }, { -6655, 10, -4 }, { -26635, 10, -4 }, { 2658, 10, -4 }, { 13143, 10, -4 }, { 11545, 10, -4 }, { 20935, 10, -4 }, { 5894, 10, -4 }, { 13513, 10, -4 }, { 3922, 10, -4 }, { 20134, 10, -4 }, { -1213, 10, -4 }, { -2942, 10, -4 }, { 1167, 10, -3 }, { -14211, 10, -4 }, { 9571, 10, -4 }, { 1275, 10, -4 }, { -12966, 10, -4 }, { 10814, 10, -4 }, { -455, 10, -4 }, { 2294, 10, -4 }, { 872, 10, -4 }, { -9598, 10, -4 }, { -7562, 10, -4 }, { 3559, 10, -4 }, { -19453, 10, -4 }, { -18436, 10, -4 }, { -10286, 10, -4 }, { -18239, 10, -4 }, { -24471, 10, -4 }, { 5537, 10, -4 }, { 371, 10, -4 }, { -6905, 10, -4 }, { -35117, 10, -4 }, { -40194, 10, -4 }, { -10412, 10, -4 }, { -16565, 10, -4 }, { -11846, 10, -4 }, { -14582, 10, -4 }, { -34521, 10, -4 }, { -24485, 10, -4 }, { 20052, 10, -4 }, { 7998, 10, -4 }, { 17337, 10, -4 }, { 692, 10, -3 }, { 27039, 10, -4 }, { 27904, 10, -4 }, { -13755, 10, -4 }, { 7846, 10, -4 }, { 20717, 10, -4 }, { 9433, 10, -4 }, { -4116, 10, -4 }, { 23419, 10, -4 }, { 28698, 10, -4 }, { -9657, 10, -4 }, { -4169, 10, -4 }, { -24015, 10, -4 }, { 18735, 10, -4 }, { -21815, 10, -4 }, { 20618, 10, -4 }, { 10957, 10, -4 }, { 9212, 10, -4 }, { -8018, 10, -4 }, { -10489, 10, -4 }, { -2792, 10, -3 }, { -26188, 10, -4 }, { -14183, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02ABFBC100000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1038869, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55825, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10439779 11 18339080500814103364", "10883706 163 18408598141904045541", "13111901 51 18271536333615637369", "15320291 9 17616539892539374477", "15406563 47 17246671461004904853", "16112460 7 18334857212485463847", "16708801 149 18336274517349476829", "21298829 104 18340769338211023410", "22122407 14 18408888463960141498", "2838139 119 18341893012840263482", "4144715 1 18191596444056770450", "42767 46 18334288799212400945", "50742298 180 17822867471222775785", "6371009 1 18408880759189102407" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77978, 10, -2 }, { 2147, 10, -2 }, { 61, 10, -1 }, { 227, 10, -2 }, { 745, 10, -2 }, { 176, 10, -2 }, { 87, 10, -2 }, { 824, 10, -2 }, { -762, 10, -2 }, { 344, 10, -2 }, { 11, 10, -2 }, { -18, 10, -2 }, { 159, 10, -2 }, { -494, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1660634, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4291, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 58, 28, 67, 88, 40, 25, 74, 68, 87, 50, 59, 5, 34, 27, 52, 91, 79, 31, 97, 20, 35, 100, 76, 49, 89, 64, 99, 55, 86, 38, 29, 33, 78, 14, 71, 60, 7, 61, 37, 19, 56, 24, 22, 30, 84, 11, 81, 90, 92, 70, 39, 43, 36, 9, 32, 82, 8, 51, 47, 46, 73, 21, 17, 1, 94, 54, 98, 15, 85, 12, 66, 95, 72, 26, 45, 2, 53, 62, 41, 6, 65, 42, 57, 23, 96, 75, 83, 10, 13, 77, 44, 48, 18, 69, 80, 3, 63, 93, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "12 0.06", "15 0.3", "17 0.57", "18 0.3", "2 -0.57", "21 0.57", "24 0.3", "25 0.3", "26 0.12", "27 0.54", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.09", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.15", "35 0.2", "36 -0.15", "37 0.12", "38 0.57", "39 -0.15", "4 -0.57", "40 -0.15", "5 -0.66", "6 -0.55", "61 0.37", "7 -0.66", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "77 0.15", "78 0.15", "79 0.15", "8 -0.55", "80 0.37", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 144, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 8 donor", "5 7 22 23 24 25 rings", "6 26 28 29 31 32 33 rings", "6 30 34 36 37 39 40 rings", "6 5 12 15 18 19 20 rings", "6 9 10 11 13 14 16 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }